Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
SMILES Cc1ccc(cc1)S(=O)(=O)N
InChI Key LMYRWZFENFIFIT-UHFFFAOYSA-N
Molecular Formula C7H9NO2S
Exact Mass 171.217 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LMYRWZFENFIFIT-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/LMYRWZFENFIFIT-UHFFFAOYSA-N/CHMO0000593
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-27
Related Molecule
  • 4-methylbenzenesulfonamide
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    6269 PubChem
    PD062346 ProbesDrugs
    DB17299 DrugBank
    15171184 PubChem: Thomson Pharma
    70-55-3 ACToR
    SCHEMBL7370 SureChEMBL
    I8266RI90M FDA SRS
    478033 eMolecules
    MCULE-6491310410 Mcule
    56635390 PubChem
    CB7330843 ChemicalBook
    75656 Brenda
    3748 Brenda
    118460 Brenda
    CHEMBL574 ChEMBL
    34435 ChEBI
    C14412 KEGG Ligand
    KUSVEZ CCDC
    HMDB0246504 Human Metabolome Database
    J4.878J Nikkaji
    ZINC000000388056 ZINC
    DTXSID8029105 EPA CompTox Dashboard
    4J8 PDBe
    96979 Brenda
    10859 BindingDB
    226997 Brenda
    The data in this table is sourced from UniChem at EBI.